4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C33H38N2O8S — CID 3993508

About 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 3993508) has the molecular formula C33H38N2O8S and a molecular weight of 622.74 g/mol. Its IUPAC name is 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 3993508
• Molecular Formula: C33H38N2O8S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.23
• IUPAC Name: 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C33H38N2O8S/c36-20-22-7-9-23(10-8-22)29-19-27(21-44-28-17-13-24(14-18-28)32(39)40)42-33(43-29)25-11-15-26(16-12-25)34-30(37)5-3-1-2-4-6-31(38)35-41/h7-18,27,29,33,36,41H,1-6,19-21H2,(H,34,37)(H,35,38)(H,39,40)
• InChIKey: OUHLFSDGEIUAKU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 3993508) is 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is OUHLFSDGEIUAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8S/c36-20-22-7-9-23(10-8-22)29-19-27(21-44-28-17-13-24(14-18-28)32(39)40)42-33(43-29)25-11-15-26(16-12-25)34-30(37)5-3-1-2-4-6-31(38)35-41/h7-18,27,29,33,36,41H,1-6,19-21H2,(H,34,37)(H,35,38)(H,39,40).

What are the key properties of 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 622.74 g/mol, XLogP of 6.00, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 3993508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).